Gaussian 16 GINC-IRENE4547 PENASFRA h_indole ES64L-G16RevC.02 1-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 144.92469999999997 0 1 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,12/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4/rA:26nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s14;s14;/rC:-1.3237,-1.3889,.1439;-2.6631,-1.3079,.0937;-1.8992,.8541,-.0924;-1.9074,2.2282,-.2294;-3.1406,2.8737,-.3516;-4.3146,2.1121,-.3097;-4.2944,.7304,-.1543;-3.0663,.0893,-.0369;-.9851,2.7991,-.2577;-5.2696,2.6202,-.3985;-5.2204,.1676,-.1192;-.7765,-.0232,.0725;-3.3308,-2.1556,.0279;-.158,-2.4115,-.3378;.1203,.3586,1.1866;-.4181,.3042,2.1344;.9704,-.3211,1.2051;.4789,1.3731,1.0178;-3.2031,4.3648,-.5602;-2.3375,4.8647,-.1205;-3.2184,4.6065,-1.6276;-4.1049,4.7889,-.1137;.052,-.5833,-.7639;.6165,-1.4267,-.9918;.5391,-2.9167,.4692;-.5071,-3.1257,-1.2098; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_indole.log nprocshared=128 mem=30GB chk=h_indole.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 h_indole Add virtual bond connecting atoms H24 and H23 Dist= 1.97D+00. The following ModRedundant input section has been read: X 14 F X 24 F X 23 F X 12 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 14 15 15 15 19 19 19 23 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 24 25 26 16 17 18 20 21 22 24 1.3428 1.473 1.6237 1.4601 1.0811 1.381 1.3965 1.4343 1.3973 1.085 1.4 1.5069 1.3906 1.0854 1.3904 1.0841 1.4803 1.4133 1.18 1.18 1.0914 1.0885 1.0892 1.0921 1.0946 1.092 1.0401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 24 24 25 12 12 12 16 16 17 5 5 5 20 20 21 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 24 25 26 25 26 26 16 17 18 17 18 18 20 21 22 21 22 22 23 108.2293 137.9877 107.6267 109.6643 124.824 125.0538 122.952 128.6577 108.3383 118.2665 121.4088 120.3182 119.0903 120.3861 120.5061 122.1185 118.7317 119.1495 118.7134 120.461 120.8244 107.2683 133.8453 118.8404 106.3736 115.3206 113.7624 95.2724 119.3966 112.83 106.922 103.9958 114.9021 109.9915 108.9567 108.8478 109.8413 110.0853 109.0908 111.3711 110.7349 111.2225 107.6102 108.1917 107.5465 99.566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 24 24 24 8 13 8 13 3 15 3 15 24 25 26 24 25 26 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 23 23 23 1.0497 173.6005 -146.2993 26.2514 -2.8916 124.2387 154.8439 -78.0258 128.9588 -118.2424 21.3587 -18.5149 94.2839 -126.115 1.2403 178.6498 -171.2894 6.12 -1.6761 179.2461 -178.7395 2.1827 179.3597 1.4924 -3.0558 179.0768 -178.9445 53.001 3.6513 -124.4032 0.9998 -177.4849 -179.912 1.6033 -0.2049 179.5936 178.2779 -1.9237 -28.2467 91.4572 -149.0169 153.2903 -87.0058 32.5201 0.0116 179.6167 -179.786 -0.181 -177.7934 -0.6176 2.6031 179.7788 -60.5387 59.9157 178.7753 62.7636 -176.782 -57.9224 3.0623 -119.8478 118.1857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 17 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00500 0.00598 0.01529 0.01587 0.01844 0.01885 0.02118 0.02153 0.02200 0.02223 0.02228 0.02306 0.02514 0.03173 0.04303 0.05764 0.07112 0.07211 0.07509 0.07563 0.08322 0.09069 0.11690 0.15687 0.15922 0.15994 0.15999 0.16000 0.16000 0.16002 0.16030 0.16245 0.16284 0.18050 0.18715 0.22373 0.22538 0.23318 0.23577 0.24006 0.24812 0.25461 0.25957 0.27827 0.31672 0.34289 0.34566 0.34578 0.34689 0.34894 0.35091 0.35212 0.35360 0.35400 0.35500 0.35569 0.35866 0.39766 0.41165 0.42886 0.44983 0.46331 0.46952 0.48545 0.54109 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -1.90066528e-07 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001747 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.658740e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 14 15 15 15 19 19 19 23 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 24 25 26 16 17 18 20 21 22 24 1.3414 1.485 1.618 1.4614 1.0809 1.38 1.3966 1.4336 1.3982 1.085 1.3993 1.5067 1.3913 1.0853 1.3895 1.0841 1.479 1.4134 1.2068 1.2026 1.0914 1.0894 1.0894 1.0921 1.0946 1.0919 1.04 -DE/DX = -0.0002|-DE/DX = -0.0038|-DE/DX = -0.0029|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0053|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0049 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 24 24 25 12 12 12 16 16 17 5 5 5 20 20 21 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 24 25 26 25 26 26 16 17 18 17 18 18 20 21 22 21 22 22 23 107.9278 139.255 107.3452 109.8441 124.7947 124.9873 123.0231 128.563 108.3584 118.2217 121.3804 120.393 119.0826 120.3151 120.5852 122.1315 118.7454 119.1227 118.7051 120.4603 120.8329 107.4251 133.7178 118.8188 106.3413 114.7522 114.5627 94.5207 117.7738 115.3991 103.1848 104.8963 116.369 109.7857 108.6697 109.0297 109.7328 110.0975 109.5002 111.3548 110.7134 111.233 107.5963 108.2057 107.5751 99.5788 -DE/DX = 0.0013|-DE/DX = 0.0015|-DE/DX = -0.0028|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0027|-DE/DX = 0.0004|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0012 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 24 24 8 13 8 13 3 15 3 15 24 25 26 24 25 26 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 23 23 0.4464 173.7083 -148.3809 24.881 -2.2697 125.4787 157.0017 -75.25 125.6876 -126.8406 16.8428 -23.2515 84.2203 -132.0963 1.5992 179.2386 -171.6469 5.9925 -1.5981 179.2036 -178.5647 2.2369 179.4822 1.4293 -3.0164 178.9307 -179.423 52.7165 3.2564 -124.6041 0.9496 -177.5523 -179.8438 1.6542 -0.1954 179.5728 178.3024 -1.9294 -30.2754 89.3858 -151.0595 151.2454 -89.0934 30.4612 0.0173 179.5546 -179.7501 -0.2128 -178.0261 -0.5969 2.4383 179.8676 -64.73 55.2899 174.5819 58.7313 178.7511 -61.9569 6.0639 -113.8444 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0016|-DE/DX = 0.0005 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 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0.01249 -0.01028 0.01726 0.01784 0.00450 0.00638 0.01338 0.27127 0.47570 0.02344 -0.01534 0.00658 0.00480 0.01004 0.27099 0.46820 0.03171 0.00630 0.00915 0.00953 0.00383 0.27253 0.47807 0.04396 0.01988 0.00602 0.01193 0.00375 1.10424 0.88503 0.22133 0.20641 0.21920 0.73203 0.52192 0.50653 0.52117 0.48721 0.34515 0.20158 0.35788 0.18417 0.02274 -0.00097 0.02469 0.01004 0.00573 0.00868 0.01035 0.00947 0.27098 0.48380 0.05617 -0.00110 0.00940 0.00629 0.00707 0.26902 0.48185 0.02677 -0.00190 0.00521 0.00526 0.01231 0.27090 0.48178 0.05713 0.00522 0.01076 0.00590 0.00611 0.18972 0.41901 0.13012 -0.11926 0.01922 0.02659 0.01075 0.25079 0.58367 0.20088 0.08937 0.00565 0.00552 0.00339 0.26105 0.54396 0.20471 0.00523 0.00449 0.00322 0.00578 0.26060 0.54862 0.19801 0.01010 0.00236 0.00573 0.00555 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C C C H H H N H B C H H H C H H H H H H H -0.181868 0.294534 -0.748014 -0.518994 0.715256 -0.661274 -0.400312 0.351413 0.184332 0.204425 0.215952 0.288868 0.271662 -0.271284 -0.403958 0.223516 0.200297 0.163861 -0.584600 0.167369 0.201482 0.162205 0.323837 -0.139276 -0.028457 -0.030972 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 39 40 41 42 43 44 45 46 47 48 O O O O O V V V V V -0.402543 -0.382787 -0.372618 -0.329095 -0.295930 0.020559 0.036827 0.038867 0.048537 0.052625 1.131294 1.114052 1.031215 1.246831 1.215294 1.173788 1.002821 0.306344 0.138180 0.196055 4.667983035915D+02 -1.3097 5.2895 1.0650 5.5524 -64.8107 -76.6493 -77.2023 -1.4407 2.1543 -1.8233 8.0767 -3.7619 -4.3149 -1.4407 2.1543 -1.8233 395.5149 -78.7919 28.3451 124.7642 -37.1962 -1.6806 164.4191 -46.8014 6.2472 3.8838 -2668.5753 -2109.6288 -226.4393 612.7037 -87.4958 593.9323 29.6166 -143.8285 58.5407 -753.5615 -587.2718 -414.8715 6.3741 -24.8873 234.3179 0 -468.9705885 5.626E-9 0.00255 6.0048602,-2.7968518,-3.2080084,-1.0711043,1.6016612,-1.3555853 C01 [X(C10H14B1N1)] -0.5152594 2.0810653 0.4190222 -0.000006499 -0.000003500 -0.000000074 -0.000000219 0.000004139 -0.000004230 0.000000055 0.000011480 0.000004376 -0.000000548 -0.000006802 -0.000000130 -0.000002210 -0.000001166 -0.000000117 -0.000000300 0.000003708 -0.000000435 0.000000762 -0.000004559 -0.000001081 -0.000000633 0.000004835 -0.000002148 -0.000001265 0.000002966 -0.000001283 0.000000153 -0.000000191 0.000000249 0.000000148 -0.000000385 0.000000372 0.002379162 -0.009129423 -0.003583721 -0.000000094 -0.000000770 0.000004828 0.001799637 0.013831769 -0.001222653 -0.000006967 0.000002947 -0.000006051 0.000001277 -0.000002288 0.000002796 0.000003109 0.000000954 0.000001857 -0.000000172 -0.000001438 0.000001933 0.000000746 0.000000523 0.000000096 -0.000000115 0.000000139 -0.000000153 -0.000000147 -0.000000285 0.000000052 -0.000000008 0.000000148 0.000000151 -0.003842567 0.006383478 0.005499885 -0.000326495 -0.011082378 -0.000701143 0.000001801 -0.000008103 0.000004200 0.000001389 -0.000005797 0.000002423 144.92469999999997 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,12/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4/rA:26nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s14;s14;/rC:-1.3501,-1.3928,.0607;-2.6801,-1.2823,-.0743;-1.876,.8763,-.1204;-1.8574,2.2542,-.1954;-3.0737,2.9239,-.3593;-4.2571,2.1797,-.4204;-4.2639,.7915,-.3273;-3.0538,.1274,-.1682;-.9273,2.8103,-.1428;-5.1988,2.7056,-.5407;-5.1976,.2423,-.3708;-.7765,-.0231,.0725;-3.3573,-2.1135,-.2118;-.158,-2.4116,-.3378;.0702,.2836,1.2457;-.5356,.2655,2.1533;.857,-.4669,1.3137;.5172,1.2682,1.1135;-3.1029,4.4236,-.502;-2.2777,4.8908,.0398;-3.0149,4.7142,-1.5536;-4.0387,4.8388,-.1224;.0521,-.5833,-.764;.6165,-1.4266,-.9918;.5719,-2.7954,.5434;-.4278,-3.2116,-1.1942; Gaussian 16 GINC-IRENE4547 PENASFRA h_indole ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,12/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4/rA:26nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s14;s14;/rC:-1.3501,-1.3928,.0607;-2.6801,-1.2823,-.0743;-1.876,.8763,-.1204;-1.8574,2.2542,-.1954;-3.0737,2.9239,-.3593;-4.2571,2.1797,-.4204;-4.2639,.7915,-.3273;-3.0538,.1274,-.1682;-.9273,2.8103,-.1428;-5.1988,2.7056,-.5407;-5.1976,.2423,-.3708;-.7765,-.0231,.0725;-3.3573,-2.1135,-.2118;-.158,-2.4116,-.3378;.0702,.2836,1.2457;-.5356,.2655,2.1533;.857,-.4669,1.3137;.5172,1.2682,1.1135;-3.1029,4.4236,-.502;-2.2777,4.8908,.0398;-3.0149,4.7142,-1.5536;-4.0387,4.8388,-.1224;.0521,-.5833,-.764;.6165,-1.4266,-.9918;.5719,-2.7954,.5434;-.4278,-3.2116,-1.1942; h_indole Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 14 15 15 15 19 19 19 23 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 24 25 26 16 17 18 20 21 22 24 1.3414 1.485 1.618 1.4614 1.0809 1.38 1.3966 1.4336 1.3982 1.085 1.3993 1.5067 1.3913 1.0853 1.3895 1.0841 1.479 1.4134 1.2068 1.2026 1.0914 1.0894 1.0894 1.0921 1.0946 1.0919 1.04 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 24 24 25 12 12 12 16 16 17 5 5 5 20 20 21 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 24 25 26 25 26 26 16 17 18 17 18 18 20 21 22 21 22 22 23 107.9278 139.255 107.3452 109.8441 124.7947 124.9873 123.0231 128.563 108.3584 118.2217 121.3804 120.393 119.0826 120.3151 120.5852 122.1315 118.7454 119.1227 118.7051 120.4603 120.8329 107.4251 133.7178 118.8188 106.3413 114.7522 114.5627 94.5207 117.7738 115.3991 103.1848 104.8963 116.369 109.7857 108.6697 109.0297 109.7328 110.0975 109.5002 111.3548 110.7134 111.233 107.5963 108.2057 107.5751 99.5788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 24 24 24 8 13 8 13 3 15 3 15 24 25 26 24 25 26 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 23 23 23 0.4464 173.7083 -148.3809 24.881 -2.2697 125.4787 157.0017 -75.25 125.6876 -126.8406 16.8428 -23.2515 84.2203 -132.0963 1.5992 179.2386 -171.6469 5.9925 -1.5981 179.2036 -178.5647 2.2369 179.4822 1.4293 -3.0164 178.9307 -179.423 52.7165 3.2564 -124.6041 0.9496 -177.5523 -179.8438 1.6542 -0.1954 179.5728 178.3024 -1.9294 -30.2754 89.3858 -151.0595 151.2454 -89.0934 30.4612 0.0173 179.5546 -179.7501 -0.2128 -178.0261 -0.5969 2.4383 179.8676 -64.73 55.2899 174.5819 58.7313 178.7511 -61.9569 6.0639 -113.8444 123.8553 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00012 0.00412 0.00539 0.01086 0.01422 0.01600 0.01732 0.01806 0.02002 0.02020 0.02198 0.02486 0.02618 0.02944 0.03303 0.04104 0.04366 0.05639 0.05692 0.05855 0.06079 0.06124 0.06515 0.07781 0.09943 0.11246 0.11530 0.12171 0.12482 0.13145 0.14448 0.14541 0.14696 0.15028 0.17375 0.17606 0.18311 0.18618 0.19244 0.19472 0.19889 0.22148 0.22217 0.22839 0.23514 0.27618 0.30294 0.32096 0.33546 0.33651 0.34190 0.34370 0.34656 0.34752 0.34990 0.35741 0.35905 0.36158 0.36218 0.37193 0.38756 0.42216 0.45569 0.48415 0.51513 0.55392 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 77.48 degrees. 1 2 0.00024575 0.00000008 0.00000008 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001559 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.048007e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 14 15 15 15 19 19 19 23 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 24 25 26 16 17 18 20 21 22 24 1.3414 1.485 1.618 1.4614 1.0809 1.38 1.3966 1.4336 1.3982 1.085 1.3993 1.5067 1.3913 1.0853 1.3895 1.0841 1.479 1.4134 1.2068 1.2026 1.0914 1.0894 1.0894 1.0921 1.0946 1.0919 1.04 -DE/DX = -0.0002|-DE/DX = -0.0038|-DE/DX = -0.0029|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0053|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0049 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 24 24 25 12 12 12 16 16 17 5 5 5 20 20 21 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 24 25 26 25 26 26 16 17 18 17 18 18 20 21 22 21 22 22 23 107.9278 139.255 107.3452 109.8441 124.7947 124.9873 123.0231 128.563 108.3584 118.2217 121.3804 120.393 119.0826 120.3151 120.5852 122.1315 118.7454 119.1227 118.7051 120.4603 120.8329 107.4251 133.7178 118.8188 106.3413 114.7522 114.5627 94.5207 117.7738 115.3991 103.1848 104.8963 116.369 109.7857 108.6697 109.0297 109.7328 110.0975 109.5002 111.3548 110.7134 111.233 107.5963 108.2057 107.5751 99.5788 -DE/DX = 0.0013|-DE/DX = 0.0015|-DE/DX = -0.0028|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0027|-DE/DX = 0.0004|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0012 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 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0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0016|-DE/DX = 0.0005 1 0.000000 1.341424 0.000000 2.336326 2.304023 0.000000 3.691011 3.632976 1.380022 0.000000 4.667057 4.234223 2.384141 1.398151 0.000000 4.630868 3.819970 2.730993 2.411406 1.399321 0.000000 3.662230 2.621640 2.398330 2.819266 2.442323 1.391343 0.000000 2.294776 1.461389 1.396598 2.440421 2.803163 2.392398 1.389480 0.000000 4.229238 4.452733 2.154269 1.084951 2.160290 3.400367 3.904195 3.423608 0.000000 5.654311 4.739706 3.816250 3.389409 2.143979 1.085284 2.140901 3.374470 4.291286 0.000000 4.202734 2.958042 3.390783 3.903238 3.420816 2.154136 1.084072 2.156369 4.988179 2.469132 0.000000 1.485011 2.287146 1.433593 2.534997 3.761469 4.148499 3.603538 2.294967 2.845590 5.232476 4.451185 0.000000 2.150003 1.080891 3.337918 4.618096 5.047565 4.391432 3.045358 2.261737 5.491244 5.169443 2.993634 3.333346 0.000000 1.618009 2.775988 3.716141 4.967715 6.080308 6.155493 5.207574 3.855035 5.281912 7.185919 5.695825 2.501174 3.215682 0.000000 2.496385 3.429139 2.450601 3.110580 4.408132 5.009685 4.638634 3.432667 3.050775 6.067947 5.510394 1.479014 4.429253 3.134277 0.000000 2.791562 3.457953 2.709173 3.349371 4.452211 4.913020 4.508929 3.427840 3.449815 5.912456 5.301493 2.114558 4.383583 3.676347 1.091368 0.000000 2.701650 3.886277 3.366056 4.129097 5.454068 6.013797 5.522704 4.224207 4.005600 7.083528 6.324457 2.099028 4.774857 2.745856 1.089429 1.783484 0.000000 3.417088 4.259030 2.720978 2.885154 4.219621 5.096858 5.016214 3.961915 2.458224 6.121716 5.992877 2.103570 5.310791 4.012906 1.089406 1.787450 1.779329 0.000000 6.100795 5.737528 3.772800 2.520264 1.506731 2.524663 3.817153 4.309472 2.732245 2.710288 4.678438 5.051300 6.548485 7.444473 5.501190 5.561597 6.549393 5.066735 0.000000 6.351753 6.187269 4.037691 2.680244 2.159007 3.388162 4.569881 4.830720 2.487072 3.693828 5.504728 5.138234 7.091466 7.613249 5.309776 5.375420 6.336735 4.699782 1.092100 0.000000 6.532480 6.185363 4.252116 3.039140 2.152891 3.041527 4.295519 4.791667 3.158102 3.135236 5.114747 5.486073 6.966728 7.772907 6.081514 6.299132 7.075091 5.609325 1.094564 1.764510 0.000000 6.789338 6.270252 4.514238 3.382863 2.157336 2.684636 4.058733 4.813489 3.714328 2.463964 4.746783 5.858186 6.986173 8.226501 6.285307 6.193983 7.360754 5.918885 1.091888 1.769184 1.764100 0.000000 1.816971 2.903297 2.502449 3.467082 4.715384 5.130420 4.550642 3.241388 3.586319 6.199879 5.328707 1.303798 3.777600 1.889044 2.188732 3.094570 2.231159 2.677564 5.923829 6.003326 6.172014 6.822416 0.000000 2.230726 3.424916 3.503614 4.505819 5.739724 6.089625 5.401796 4.069906 4.588627 7.148147 6.080633 2.245588 4.107439 1.413395 2.868702 3.752630 2.508808 3.421131 6.949724 7.024974 7.156279 7.853777 1.039999 0.000000 2.427801 3.639579 4.462537 5.652002 6.842176 6.999950 6.083459 4.711104 5.843108 8.045919 6.584081 3.118530 4.058803 1.206834 3.197617 3.631454 2.469119 4.103735 8.167651 8.212864 8.582330 8.943226 2.621561 2.057246 0.000000 2.394428 3.170049 4.467855 5.737282 6.733705 6.657972 5.611774 4.370062 6.133409 7.629102 5.946309 3.448549 3.279165 1.202569 4.291555 4.827833 3.933679 5.127124 8.119857 8.402037 8.345139 8.888005 2.706184 2.077918 2.047391 0.000000 2.0675570 0.6502214 0.5225546 1 -468.970588477 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.68D-14 1.23D-09 XBig12= 9.09D+01 4.23D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.68D-14 1.23D-09 XBig12= 8.87D+00 2.81D-01. 78 vectors produced by pass 2 Test12= 1.68D-14 1.23D-09 XBig12= 2.02D-01 6.54D-02. 78 vectors produced by pass 3 Test12= 1.68D-14 1.23D-09 XBig12= 2.01D-03 4.40D-03. 78 vectors produced by pass 4 Test12= 1.68D-14 1.23D-09 XBig12= 1.69D-05 3.85D-04. 78 vectors produced by pass 5 Test12= 1.68D-14 1.23D-09 XBig12= 1.21D-07 3.02D-05. 78 vectors produced by pass 6 Test12= 1.68D-14 1.23D-09 XBig12= 7.96D-10 1.97D-06. 26 vectors produced by pass 7 Test12= 1.68D-14 1.23D-09 XBig12= 4.37D-12 1.62D-07. 3 vectors produced by pass 8 Test12= 1.68D-14 1.23D-09 XBig12= 2.54D-14 1.43D-08. 1 vectors produced by pass 9 Test12= 1.68D-14 1.23D-09 XBig12= 1.48D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 576 with 81 vectors. Isotropic polarizability for W= 0.000000 169.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 39 40 41 42 43 44 45 46 47 48 O O O O O V V V V V -0.402543 -0.382787 -0.372618 -0.329095 -0.295930 0.020559 0.036827 0.038867 0.048537 0.052625 1.131294 1.114052 1.031215 1.246831 1.215294 1.173788 1.002820 0.306345 0.138180 0.196055 4.667983035879D+02 PT20239.300S Wed Mar 1 15:06:30 2023 -10.30628 -10.30328 -10.29985 -10.29506 -10.29317 -10.28564 -6.80873 -1.10474 -0.97438 -0.91715 -0.86557 -0.86272 -0.80056 -0.78578 -0.73812 -0.69596 -0.66833 -0.64042 -0.60472 -0.58134 -0.57278 -0.55252 -0.54239 -0.52849 -0.51665 -0.50771 -0.49829 -0.47630 -0.47275 -0.46619 -0.44875 -0.43535 -0.41056 -0.40254 -0.38279 -0.37262 -0.32909 -0.29593 0.02056 0.03683 0.03887 0.04854 0.05263 0.05855 0.06640 0.07054 0.07496 0.08117 0.08522 0.08990 0.09449 0.09665 0.10491 0.11204 0.11455 0.11746 0.12620 0.13060 0.13741 0.13957 0.14529 0.14864 0.15368 0.15710 0.16129 0.16713 0.17030 0.17414 0.17759 0.17976 0.18712 0.18877 0.19021 0.19259 0.19589 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-0.94745 0.00608 -0.00068 0.00078 0.00090 -0.00032 -0.00222 0.00275 -0.00035 0.00074 -0.00193 0.00833 0.00477 -0.00557 0.00152 -0.00228 -0.00448 0.00161 -0.00122 0.00084 -0.00036 0.00923 -0.00442 -0.00548 -0.00375 -0.00063 0.00129 -0.00212 0.00144 0.00040 -0.00102 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10478 0.88430 0.24722 0.18880 0.17045 0.77123 0.53838 0.46579 0.42459 0.53944 0.16709 0.14796 0.35550 0.21513 0.03845 -0.13561 -0.01442 0.00551 0.01451 0.00786 0.02222 0.02270 1.10438 0.88464 0.24285 0.22095 0.17724 0.75062 0.52841 0.51486 0.44915 0.46836 0.17801 0.19260 0.35793 -0.62916 0.06460 0.10488 0.03848 0.00415 0.00949 0.00628 0.01757 0.01920 1.10442 0.88463 0.21066 0.23893 0.18587 0.75738 0.49746 0.53016 0.47009 0.39939 0.08225 0.06921 0.36361 0.29831 0.30335 0.28480 -0.02348 0.00615 0.01135 0.01496 0.02447 0.03405 1.10436 0.88468 0.23221 0.23355 0.17718 0.75163 0.52377 0.52460 0.45042 0.45715 0.23943 0.17898 0.37128 0.13215 0.08985 0.09628 0.01443 0.00419 0.00561 0.01012 0.01853 0.01859 1.10446 0.88487 0.23587 0.22470 0.16838 0.75877 0.53179 0.52464 0.43272 0.40391 0.19946 0.20750 0.35386 -0.35875 -0.29967 -0.13091 -0.02974 0.00446 0.01130 0.01039 0.02315 0.02359 1.10441 0.88471 0.23048 0.23597 0.17177 0.75432 0.52133 0.52786 0.43902 0.45843 0.23795 0.16764 0.37128 0.30955 0.12452 0.04178 0.02289 0.00386 0.00532 0.00965 0.01746 0.02108 1.10440 0.88471 0.23208 0.23615 0.17057 0.75435 0.52382 0.53224 0.43666 0.44625 0.21588 0.15936 0.36025 0.18890 0.04567 0.01142 0.03906 0.00401 0.00592 0.00957 0.01734 0.02170 1.10438 0.88471 0.24084 0.22592 0.17335 0.75970 0.53234 0.52498 0.44951 0.40104 0.18835 0.19462 0.35855 -0.25867 -0.15948 -0.02619 -0.02198 0.00487 0.01197 0.01180 0.02134 0.02664 0.27120 0.48941 0.05166 -0.02196 0.01201 0.00726 0.00609 0.27243 0.49204 0.03757 -0.03110 0.01199 0.00662 0.00603 0.27137 0.49457 0.02745 -0.03424 0.01218 0.00686 0.00586 1.09549 0.89587 0.26350 0.24667 0.26748 0.86272 0.60927 0.58096 0.61863 0.73117 0.41587 0.36996 0.48012 -0.45281 -0.09134 -0.11989 -0.09976 0.00623 0.00631 0.00701 0.00734 0.01033 0.26985 0.49268 0.02273 -0.08247 0.00832 0.01093 0.00631 1.13225 0.85488 0.14955 0.15139 0.17148 0.61354 0.33957 0.36221 0.37301 0.41096 0.16394 0.16255 0.26919 0.02732 -0.00081 -0.00521 0.02667 0.00747 0.01582 0.01691 0.00744 0.02119 1.10437 0.88488 0.21321 0.22946 0.19329 0.73977 0.51103 0.53864 0.47361 0.49672 0.27581 0.32943 0.21605 0.10372 0.03237 0.01249 -0.01028 0.01726 0.01784 0.00450 0.00638 0.01338 0.27127 0.47570 0.02344 -0.01534 0.00658 0.00480 0.01004 0.27099 0.46820 0.03171 0.00630 0.00915 0.00953 0.00383 0.27253 0.47807 0.04396 0.01988 0.00602 0.01193 0.00375 1.10424 0.88503 0.22133 0.20641 0.21920 0.73203 0.52192 0.50653 0.52117 0.48721 0.34515 0.20158 0.35788 0.18417 0.02274 -0.00097 0.02469 0.01004 0.00573 0.00868 0.01035 0.00947 0.27098 0.48380 0.05617 -0.00110 0.00940 0.00629 0.00707 0.26902 0.48185 0.02677 -0.00190 0.00521 0.00526 0.01231 0.27090 0.48178 0.05713 0.00522 0.01076 0.00590 0.00611 0.18972 0.41901 0.13012 -0.11926 0.01922 0.02659 0.01075 0.25079 0.58367 0.20088 0.08937 0.00565 0.00552 0.00339 0.26105 0.54396 0.20471 0.00523 0.00449 0.00322 0.00578 0.26060 0.54862 0.19801 0.01010 0.00236 0.00573 0.00555 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C C C H H H N H B C H H H C H H H H H H H -0.181868 0.294534 -0.748014 -0.518994 0.715256 -0.661274 -0.400312 0.351413 0.184332 0.204425 0.215952 0.288868 0.271662 -0.271285 -0.403958 0.223516 0.200297 0.163861 -0.584600 0.167369 0.201482 0.162205 0.323837 -0.139276 -0.028457 -0.030972 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 14 15 19 C C C C C C C C N B C C -0.181868 0.566196 -0.748014 -0.334662 0.715256 -0.456849 -0.184360 0.351413 0.612704 -0.469989 0.183716 -0.053544 0.00000 188.075 -36.170 216.140 9.977 -3.202 105.549 180.533 -16.410 187.971 6.259 -3.086 110.005 -1479.2996 0.0001 0.0004 0.0007 12.7827 14.6127 26.0007 41.0241 102.5180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1479.2989 40.9988 101.9493 126.0993 204.4106 219.4069 231.5599 283.6523 313.5282 334.2323 362.8483 381.7925 447.5131 459.2031 509.7942 570.9486 600.9343 615.2003 688.1637 753.7455 783.6144 812.7169 839.1956 843.5018 856.8758 901.0653 910.0441 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